From chemistry-request@server.ccl.net Sat Sep 9 00:08:24 2000 Received: from web1705.mail.yahoo.com (web1705.mail.yahoo.com [128.11.23.216]) by server.ccl.net (8.8.7/8.8.7) with SMTP id AAA14466 for ; Sat, 9 Sep 2000 00:08:24 -0400 Received: (qmail 21382 invoked by uid 60001); 9 Sep 2000 04:08:18 -0000 Message-ID: <20000909040818.21381.qmail@web1705.mail.yahoo.com> Received: from [161.142.4.9] by web1705.mail.yahoo.com; Fri, 08 Sep 2000 21:08:18 PDT Date: Fri, 8 Sep 2000 21:08:18 -0700 (PDT) From: sohail qamar Subject: hi! To: olson@scripps.edu Cc: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii hi! I am using Autodock for my project.After assigning the charges to the macromolecule(enzyme) using amber ,the total charge is not 0.Would u please tell me whether the charge must be 0 or I can proceed with the calculated charges. Another ? is that the enzyme comprises 268 residues. Is it correct that I calculate the charges of individual residues using MOPAC and then make a script to form a pdbq file as there are some limitations in mopac of maximum no. of atoms. Sohail. University sains malaysia. __________________________________________________ Do You Yahoo!? Yahoo! Mail - Free email you can access from anywhere! http://mail.yahoo.com/ From chemistry-request@server.ccl.net Sun Sep 10 18:13:03 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA25465 for ; Sun, 10 Sep 2000 18:13:03 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JU0MSILJ6U001DB0@trentu.ca> for chemistry@ccl.net; Sun, 10 Sep 2000 18:12:58 EDT Date: Sun, 10 Sep 2000 18:17:40 -0400 From: elewars Subject: HYBRIDIZATION NOT "REAL";V. FOCK To: chemistry@ccl.net Message-id: <39BC0884.4ADBB8E@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en 2000 Sun Sept 10 Hello, We know that hybridization is a mathematical procedure and not an actual physical process; for example, an s and a p orbital (orbital=one-electron function) are vectors in Hilbert space, which can be mathematically combined to give two new orbitals (two sp orbitals). QUESTIONS: (1) Did Linus Pauling _invent_ hybridization? He certainly popularized it. (2) Did Pauling accept that hybridization is "only" a mathematical procedure? ----- By the way, does anyone know where Vladimer Fock got his Ph.D., and where and when he died? I think he worked at the University of St. Petersburg/Leningrad. Thanks. E. Lewars ========== From chemistry-request@server.ccl.net Sun Sep 10 21:23:11 2000 Received: from staff1.cso.uiuc.edu (root@staff1.cso.uiuc.edu [128.174.5.59]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA26128 for ; Sun, 10 Sep 2000 21:23:11 -0400 Received: from uiuc.edu (arboria-62.slip.uiuc.edu [130.126.25.158]) by staff1.cso.uiuc.edu (8.10.1/8.10.1) with ESMTP id e8B1N3A01228; Sun, 10 Sep 2000 20:23:03 -0500 (CDT) Message-ID: <39BC33F2.E196C67F@uiuc.edu> Date: Sun, 10 Sep 2000 20:22:58 -0500 From: Andrey Kalinichev Reply-To: andreyk@hercules.geology.uiuc.edu Organization: laptop X-Mailer: Mozilla 4.73 [en] (Win98; I) X-Accept-Language: en,ru MIME-Version: 1.0 To: elewars CC: chemistry@ccl.net Subject: Re: CCL:HYBRIDIZATION NOT "REAL";V. FOCK References: <39BC0884.4ADBB8E@trentu.ca> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Here is some info about Fock: http://hcc.keldysh.ru/~fock/ Hope this helps. Andrey Kalinichev elewars wrote: > > 2000 Sun Sept 10 > > Hello, > > We know that hybridization is a mathematical procedure and not an actual > physical process; for example, an s and a p orbital > (orbital=one-electron function) are vectors in Hilbert space, which can > be mathematically combined to give two new orbitals (two sp orbitals). > > QUESTIONS: > > (1) Did Linus Pauling _invent_ hybridization? He certainly popularized > it. > > (2) Did Pauling accept that hybridization is "only" a mathematical > procedure? > > ----- > By the way, does anyone know where Vladimer Fock got his Ph.D., and > where and when he died? I think he worked at the University of St. > Petersburg/Leningrad. > > Thanks. > > E. Lewars > ========== > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- ============================================================ Andrey Kalinichev, Senior Research Scientist Department of Geology, Univ. of Illinois at Urbana-Champaign 1301 W.Green St., 204 NHB, Urbana IL, 61801 USA Phone: +1 (217) 244-6206 / Fax: +1 (217) 244-4996 mailto:andreyk@hercules.geology.uiuc.edu http://www.geology.uiuc.edu/~andreyk ============================================================